General Characteristics
2D structure
NatID 1144
Common Name NatID_1144
Molecular Formula C11H16O3
Chemical Class Benzofurans
Molecular Weight 196.110 g/mol
Other names

 

Representations
Smiles CC1(C)C[C@@H](O)C[C@@]2(C)OC(=O)C=C12
Inchi InChI=1S/C11H16O3/c1-10(2)5-7(12)6-11(3)8(10)4-9(13)14-11/h4,7,12H,5-6H2,1-3H3/t7-,11-/m1/s1
Inchi Key XEVQXKKKAVVSMW-RDDDGLTNSA-N
3D Structure

 

Calculated Properties
clogP 1.41
TPSA 46.53
HBD 1
HBA 3
Rotatable Bonds 0
Aromatic Rings 0
Heavy Atoms 14
Aromatic Carbocycles 0
Aromatic Heterocycles 0
Number of NO 3

 

Experiments
EID Source Semisynthetic? Confidence level References
9340 Baccharis scandens No Unknown Borkosky, S., Valdés, D. A., Bardón, A., Díaz, J. G., & Herz, W. (1996). Sesquiterpene lactones and other constituents of eirmocephala megaphylla and Cyrtocymura cincta. Phytochemistry, 42(6), 1637–1639. https://doi.org/10.1016/0031-9422(96)82943-8

 

Bioassay ID NPASS ID Target Activity type Activity